qs_energy_types Module Reference

Data Types
type	qs_energy_type

Functions/Subroutines
subroutine, public	allocate_qs_energy (qs_energy)
	Allocate and/or initialise a Quickstep energy data structure.
subroutine, public	deallocate_qs_energy (qs_energy)
	Deallocate a Quickstep energy data structure.
subroutine, public	init_qs_energy (qs_energy)
	Initialise a Quickstep energy data structure.

Detailed Description

History

JGH (11.08.2002) exchange and correlation energy now in exc TL (25.05.2004) qmmm energy

Author

MK (13.06.2002)

Function/Subroutine Documentation

allocate_qs_energy()

subroutine, public qs_energy_types::allocate_qs_energy

(

type(qs_energy_type), pointer

qs_energy

)

Allocate and/or initialise a Quickstep energy data structure.

Parameters

qs_energy

...

Date

13.06.2002

Author

MK

Version

1.0

Definition at line 106 of file qs_energy_types.F.

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deallocate_qs_energy()

subroutine, public qs_energy_types::deallocate_qs_energy

(

type(qs_energy_type), pointer

qs_energy

)

Deallocate a Quickstep energy data structure.

Parameters

qs_energy

...

Date

13.06.2002

Author

MK

Version

1.0

Definition at line 132 of file qs_energy_types.F.

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init_qs_energy()

subroutine, public qs_energy_types::init_qs_energy

(

type(qs_energy_type), pointer

qs_energy

)

Initialise a Quickstep energy data structure.

Parameters

qs_energy

...

Date

13.06.2002

Author

MK

Version

1.0

Definition at line 155 of file qs_energy_types.F.

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